Published April 29, 2026
| Version v1.0
Dataset
Open
ROJMOU
Description
Excited state energies, ORCA output file and optimised ground state geometry of ROJMOU. Full dataset available here: BenchmarkSet1500.csv.
Files
Files
(104.7 MB)
| Name | Size | Download all |
|---|---|---|
|
md5:48f6a9ddeb3526a12982cc4754e83e93
|
104.7 MB | Download |
|
md5:1e6c34a89bf9ea74cd46382a6728c43f
|
3.2 kB | Download |
Additional details
Related works
- Is supplement to
- Journal article: 10.1016/j.tet.2014.03.031 (DOI)
Domain Specific Metadata
Excited States Properties
| Property | Value |
|---|---|
| E(S1) SA-CASSCF / eV | 5.403 |
| E(S2) SA-CASSCF / eV | 6.321 |
| E(T1) SA-CASSCF / eV | 3.653 |
| E(T2) SA-CASSCF / eV | 4.434 |
| f(S1) SA-CASSCF | 0.840679693 |
| f(S2) SA-CASSCF | 0.381658717 |
| E(S1) SC-NEVPT2 / eV | 3.258 |
| E(S2) SC-NEVPT2 / eV | 4.358 |
| E(T1) SC-NEVPT2 / eV | 3.221 |
| E(T2) SC-NEVPT2 / eV | 3.901 |
| f(S1) SC-NEVPT2 | 0.506990091 |
| f(S2) SC-NEVPT2 | 0.263096988 |
Molecule Identifiers
| Property | Value |
|---|---|
| CCDC ID | ROJMOU |
| SMILES | COC(=O)C1N(N=C2N(C=C3C(Oc4ccccc4C3=O)C12C(=O)OC)C(C)(C)C)C(=O)c1ccccc1 |
| InChI | InChI=1S/C28H27N3O7/c1-27(2,3)30-15-18-20(32)17-13-9-10-14-19(17)38-22(18)28(26(35)37-5)21(24(34)36-4)31(29-25(28)30)23(33)16-11-7-6-8-12-16/h6-15,21-22H,1-5H3 |
| Molecular Formula | C28 H27 N3 O7 |
| CCDC URL | https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ROJMOU&DatabaseToSearch=Published |
Electronic Structure Methodology
| Property | Value |
|---|---|
| Electronic structure methodology | SA-CASSCF |
| Correlation method | SC-NEVPT2 |
| Active Space | 8,8 |
| Basis Set | Def2-TZVP |
| Excited State Software | ORCA |
| Ground state functional | B3LYP |
| Ground state basis set | 6-31G* |